/// <summary>根据标样曲线，进行多点校正/// </summary>
/// <param name="std_papl">标样列表</param>
/// <param name="unknown_papl">未知样品</param>
/// <param name="am">分析参数</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static QualitativeErrorInfo QA_MultiPointFitting(List <PeakAndPointList> std_papl, PeakAndPointList unknown_papl, AnalyzerMethod am)
{
if (std_papl == null || std_papl.Count <= 0 || unknown_papl == null)
{
return(QualitativeErrorInfo.PeakListError);
}
QualitativeErrorInfo _rc = QualitativeErrorInfo.Success;
//检查标样的浓度是否正常
if (SampleIsError(std_papl))
{
Debug.WriteLine("The sample doesn't meet the requirements for calculation.");
return(QualitativeErrorInfo.ConcentrationEmpty);
}
//计算标样的峰信息
_rc = CCalculationFactory.ComputePeakInfo(std_papl[0].PeakList, std_papl[0].PointList, am.CalculationMethod);
if (_rc != QualitativeErrorInfo.Success)
{
return(_rc);
}
List <Peak> _valid_standard_list = std_papl[0].PeakList.FindAll(CPeakFilter.FindCheckedPeak);
if (_valid_standard_list == null)
{
return(QualitativeErrorInfo.StandardSampleError);
}
//计算校准曲线
//List<PeakAndPointList> _unknown_std_papl = std_papl.GetRange(1, std_papl.Count - 1);
//_rc = QA_CreateCalibrationCoeff(_unknown_std_papl, _valid_standard_list, am);
_rc = QA_CreateCalibrationCoeff(std_papl, _valid_standard_list, am);
//计算未知样的峰信息
ResetPeakList(unknown_papl.PeakList);
_rc = CCalculationFactory.ComputePeakInfo(unknown_papl.PeakList, unknown_papl.PointList, am.CalculationMethod);
if (_rc != QualitativeErrorInfo.Success)
{
return(_rc);
}
//定性未知峰
List <Peak> _target_list = CIdentificationFactory.Identify(_valid_standard_list, unknown_papl.PeakList, am.IdentificationMethod);
if (_target_list == null)
{
return(QualitativeErrorInfo.IdentifyPeakError);
}
//定量
_rc = CQuantificationFactory.Quantitate(_target_list, am.QuantificationMethod);
return(_rc);
}
/// <summary>单点校正函数，此单点校正有不止一个标样，按多个标样的平均值计算。</summary>
/// <param name="std_papl">标样列表</param>
/// <param name="unknown_papl">未知样品</param>
/// <param name="am">分析参数</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static QualitativeErrorInfo QA_SinglePointFitting(List <PeakAndPointList> std_papl, PeakAndPointList unknown_papl, AnalyzerMethod am)
{
QualitativeErrorInfo _rc = QualitativeErrorInfo.Success;
if (std_papl == null || std_papl.Count <= 0)
{
return(QualitativeErrorInfo.PeakListError);
}
//计算标样的峰信息
foreach (PeakAndPointList _papl in std_papl)
{
CCalculationFactory.ComputePeakInfo(_papl.PeakList, _papl.PointList, am.CalculationMethod);
}
List <Peak> _std_list = std_papl[0].PeakList.FindAll(CPeakFilter.FindCheckedPeak);
if (_std_list == null)
{
return(QualitativeErrorInfo.StandardSampleError);
}
_rc = CQuantificationFactory.GetAdjustFactor(_std_list, am.QuantificationMethod);
if (_rc != QualitativeErrorInfo.Success)
{
return(_rc);
}
//如果存在多组标样,需要首先定性这些标样
if (std_papl.Count > 1)
{
List <Peak> _aver_std_list = GetAverStandardPeakList(std_papl, _std_list, am.IdentificationMethod, am.QuantificationMethod);
if (_aver_std_list != null)
{
_std_list = _aver_std_list;
}
}
//计算未知峰信息
ResetPeakList(unknown_papl.PeakList);
CCalculationFactory.ComputePeakInfo(unknown_papl.PeakList, unknown_papl.PointList, am.CalculationMethod);
//定性未知样
List <Peak> _target_list = CIdentificationFactory.Identify(_std_list, unknown_papl.PeakList, am.IdentificationMethod);
if (_target_list == null)
{
return(QualitativeErrorInfo.IdentifyPeakError);
}
//定量未知样
_rc = CQuantificationFactory.Quantitate(_target_list, am.QuantificationMethod);
return(_rc);
}
public static QualitativeErrorInfo QA_CreateCalibrationCoeff(List <PeakAndPointList> standard_papl, List <Peak> peak_param, AnalyzerMethod am)
{
if ((standard_papl == null) || (standard_papl.Count == 0) || (peak_param == null) || (peak_param.Count == 0))
{
return(QualitativeErrorInfo.PeakListError);
}
QualitativeErrorInfo _rc = QualitativeErrorInfo.Success;
//计算标样的峰信息
foreach (PeakAndPointList _papl in standard_papl)
{
_rc = CCalculationFactory.ComputePeakInfo(_papl.PeakList, _papl.PointList, am.CalculationMethod);
if (_rc != QualitativeErrorInfo.Success)
{
continue;
}
CIdentificationFactory.Identify(peak_param, _papl.PeakList, am.IdentificationMethod);
}
foreach (Peak _p in peak_param)
{
List <Peak> _peak_list = CQuantificationFactory.GetStandardPeakList(standard_papl, _p.Name, am.QuantificationMethod);
if (_peak_list == null)
{
continue;
}
_p.Coefficient = CQuantificationFactory.GetCoefficient(_peak_list, am.QuantificationMethod);
if (_p.Coefficient == null)
{
continue;
}
string _fitting_formula = CQuantificationFactory.GetFittingFormula(_p.Coefficient, am.QuantificationMethod);
foreach (Peak _p0 in _peak_list)
{
if ((_p0.InternalStandard == null) || _p0.InternalStandard.Trim() == "")
{
_p0.Coefficient = _p.Coefficient.GetRange(0, _p.Coefficient.Count);
_p0.FittingFormula = _fitting_formula;
}
}
}
return(_rc);
}
/// <summary>归一化法</summary>
/// <param name="std_papl">标准样品</param>
/// <param name="unknown_papl">未知样品</param>
/// <param name="pcm">计算方法参数</param>
/// <param name="pqm">定量方法参数</param>
/// <returns>QualitativeErrorInfo枚举值</returns>
public static QualitativeErrorInfo QA_CorrectedNormalization(PeakAndPointList std_papl, PeakAndPointList unknown_papl, AnalyzerMethod am)
{
QualitativeErrorInfo _rc = QualitativeErrorInfo.Success;
//计算标样峰信息
_rc = CCalculationFactory.ComputePeakInfo(std_papl.PeakList, std_papl.PointList, am.CalculationMethod);
if (_rc != QualitativeErrorInfo.Success)
{
return(_rc);
}
//计算标样校正因子
_rc = CQuantificationFactory.GetAdjustFactor(std_papl.PeakList, am.QuantificationMethod);
if (_rc != QualitativeErrorInfo.Success)
{
return(_rc);
}
ResetPeakList(unknown_papl.PeakList);
//计算未知样峰信息
_rc = CCalculationFactory.ComputePeakInfo(unknown_papl.PeakList, unknown_papl.PointList, am.CalculationMethod);
if (_rc != QualitativeErrorInfo.Success)
{
return(_rc);
}
//定性未知样
List <Peak> _target_list = CIdentificationFactory.Identify(std_papl.PeakList, unknown_papl.PeakList, am.IdentificationMethod);
if (_target_list == null)
{
return(QualitativeErrorInfo.IdentifyPeakError);
}
//未知样定量
_rc = CQuantificationFactory.Quantitate(_target_list, am.QuantificationMethod);
return(_rc);
}
private static List <Peak> GetAverStandardPeakList(List <PeakAndPointList> unknown_std_papl, List <Peak> standard_list, PeakIdentificationMethod pim, PeakQuantificationMethod pqm)
{
QualitativeErrorInfo _rc = QualitativeErrorInfo.Success;
if ((unknown_std_papl == null) || (unknown_std_papl.Count == 0) || (standard_list == null) || (standard_list.Count == 0))
{
return(null);
}
int[] _std_count = new int[standard_list.Count];
double[] _std_rt = new double[standard_list.Count];
List <Peak> _aver_std_list = new List <Peak>();
for (int i = 0; i < standard_list.Count; i++)
{
_std_count[i] = 0;
_std_rt[i] = 0;
Peak _p = new Peak();
_p.Name = standard_list[i].Name;
_p.Checked = true;
_p.Index = i;
_aver_std_list.Add(_p);
}
foreach (PeakAndPointList _papl in unknown_std_papl)
{
List <Peak> _unknown_std_list = _papl.PeakList.FindAll(CPeakFilter.FindNaturalPeak);
if (_unknown_std_list == null)
{
continue;
}
//定性标样峰
List <Peak> _target_list = CIdentificationFactory.Identify(standard_list, _unknown_std_list, pim);
if (_target_list == null)
{
continue;
}
_rc = CQuantificationFactory.GetAdjustFactor(_target_list, pqm); //计算校正因子
if (_rc != QualitativeErrorInfo.Success)
{
continue;
}
foreach (Peak _p in _aver_std_list)
{
foreach (Peak _p0 in _target_list)
{
if (_p.Name == _p0.Name)
{
_p.Capacity += _p0.Capacity;
_p.PeakHeight += _p0.PeakHeight;
_p.PeakArea += _p0.PeakArea;
_p.AdjustFactor += _p0.AdjustFactor;
_std_count[_p.Index]++;
_std_rt[_p.Index] += _p0.PeakPoint.X;
_target_list.Remove(_p0);
break;
}
}
}
}
foreach (Peak _p in _aver_std_list)
{
int _count = _std_count[_p.Index];
_std_rt[_p.Index] /= _count;
_p.Capacity /= _count;
_p.PeakHeight /= _count;
_p.PeakArea /= _count;
_p.AdjustFactor /= _count;
_p.PeakPoint = new PointF((float)_std_rt[_p.Index], 0);
}
return((_aver_std_list.Count > 0) ? _aver_std_list : null);
}